MMsINC Database Search


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MMsINC code: MMs01730744

Type: Neutral
Formula: C₁₂H₁₀ClNO₂

SMILES:

Clc1c2c(ncc1C(OCC)=O)cccc2

InChI:

InChI=1/C12H10ClNO2/c1-2-16-12(15)9-7-14-10-6-4-3-5-8(10)11(9)13/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.423 kcal/mol

Physical Properties
Molecular Weight: 235.67 g/mol	logS: -3.41665	SlogP: 3.0649	Reactive groups: 0

Topological Properties
Globularity: 0.00940676	Sterimol/B1: 2.37547	Sterimol/B2: 2.37622	Sterimol/B3: 3.43471
Sterimol/B4: 5.43263	Sterimol/L: 14.6529

Surface and Volume Properties
Accessible surface: 435.756	Positive charged surface: 255.809	Negative charged surface: 174.251	Volume: 211.75
Hydrophobic surface: 361.51	Hydrophilic surface: 74.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.